1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 376183
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(c2cc(NC(=O)NCC3c4c(CCO3)cccc4)ccc2C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)N1CCCC1=O)C)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C22H25N3O3/c1-15-8-9-17(13-19(15)25-11-4-7-21(25)26)24-22(27)23-14-20-18-6-3-2-5-16(18)10-12-28-20/h2-3,5-6,8-9,13,20H,4,7,10-12,14H2,1H3,(H2,23,24,27)
• InChIKey: LCULGPMMGPECLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.666591
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7204406
• LogD (pH = 7.4): 2.7204404
• Log P: 2.7204406
• 摩尔折射率: 109.0457 cm^3
• 极化性: 40.940914 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.5
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4